Search Results:　 1-20 of 248

1

Dynamics of Vitrification and Crystallization in a Two-Dimensional Monatomic System

Mizuguchi Tomoko , Odagaki Takashi

… We investigate vitrification and crystallization process of a monatomic system by molecular dynamics simulations, where atoms interact via Lennard-Jones--Gauss (LJG) potential. …

J Phys Soc Jpn 81(2), 024601-024601-7, 2012-02-15

The Physical Society of Japan
2

Thermodynamics of 3-Phase Equilibrium in Argon Based on a Perfect Solid and a Perfect Liquid (v3)

KATAOKA Yosuke , YAMADA Yuri

… A Lennard-Jones interaction is assumed in the system. … The internal energy in the EOS is the sum of the average kinetic energy and potential energy at 0 K, and the temperature dependent potential energy. …

Journal of Computer Chemistry, Japan 11(4), 174-183, 2012

J-STAGE CrossRef
3

Thermodynamics of 3-Phase Equilibrium in Argon Based on a Perfect Solid and Liquid

KATAOKA Yosuke , YAMADA Yuri

… The Lennard-Jones parameters for argon are applied to these EOSs. … The calculated values of the average potential energy and entropy are also consistent with the simulations. …

Journal of Computer Chemistry, Japan 11(2), 81-88, 2012

J-STAGE CrossRef
4

Molecular dynamics simulations of nucleation from vapor to solid composed of Lennard-Jones molecules

Tanaka Kyoko K. , Tanaka Hidekazu , Yamamoto Tetsuo , Kawamura Katsuyuki

… We performed molecular dynamics (MD) simulations of nucleation from vapor at temperatures below the triple point for systems consisting of 10^[4]-10^[5] Lennard-Jones (L-J) type molecules in order to test nucleation theories at relatively low temperatures. … 10 - 10^[8]) and temperature (kT = 0.2 - 0.6ε), where ε and k are the depth of the L-J potential and the Boltzmann constant, respectively. …

Journal of Chemical Physics 134(20), 204313, 2011-05-28

IR CrossRef
5

Note on Calculation of the Pressure in a Gibbs Ensemble

Fuchizaki Kazuhiro

The pressure in an isothermal--isochoric (or constant-\mathit{NVT} for short) Gibbs ensemble, which consists of two coexisting phases in equilibrium as the subsystems, was derived in terms of the micr …

J Phys Soc Jpn 80(2), 024003-024003-3, 2011-02-15

The Physical Society of Japan
6

Shielded Lennard-Jones potentials and the crossover of structures of rare gas clusters

天野力 , 三上洋右 , 望月真志

… The shielding effect is expressed in the Lennard-Jones potential by an index larger than 6 in the attractive force term. … By employing the shielded Lennard-Jones potential, molecular dynamics calculations could be used to reproduce the crossover of structures observed experimentally. …

Science journal of Kanagawa University 22, 1-7, 2011-00-00

IR
7

Equation of State for a Perfect Solid and Its Application to the Solid-Gas Equilibrium of Argon

KATAOKA Yosuke , YAMADA Yuri

… A Lennard-Jones interaction is assumed in the nearest neighbors on the face-centered cubic (FCC) lattice. … The internal energy is the sum of the average kinetic energy and the potential energy at 0 K, which is a function of the volume. …

Journal of Computer Chemistry, Japan 10(3), 98-104, 2011

J-STAGE CrossRef
8

Molecular Dynamics Simulations on Tension of Graphene and Graphite Containing Vacancies

ITO Akihiko , OKAMOTO Shingo

… In the MD simulation, two types of potentials were used: the second-generational REBO potential for covalent bond and the Lennard-Jones potential for the interlayer interaction of graphite. …

TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series A 77(780), 1279-1291, 2011

J-STAGE CrossRef
9

Effects of the Nanostructural Geometry at a Liquid-Solid Interface on the Interfacial Thermal Resistance and the Liquid Molecular Non-Equilibrium Behaviors

SHIBAHARA Masahiko , OHARA Taku

… The 12-6 Lennard-Jones potential energy functions for liquid molecules and the channel structure at the nanometer scale are employed so as to discuss the effects of the surface geometry at the nanometer scale on the interfacial thermal resistance in comparison with a flat surface. …

Journal of Thermal Science and Technology 6(2), 247-255, 2011

J-STAGE CrossRef
10

A Molecular Dynamics Study on the Effects of Nanostructural Clearances on Thermal Resistance at a Lennard-Jones Liquid-Solid Interface

SHIBAHARA Masahiko , TAKEUCHI Kiyoshi

… The effects of the surface structures and the surface structural clearances at the nanometer scale on the thermal resistance at a Lennard-Jones liquid-solid interface, as well as the self-diffusion behaviors of liquid molecules, were investigated directly by the non-equilibrium classical molecular dynamics simulations. …

Journal of Thermal Science and Technology 6(1), 9-20, 2011

J-STAGE CrossRef
11

0307 Interfacial tension of water transporting in graphite nano pore [in Japanese]

HAMADA Yoshinobu , TOKUMASU Takashi

… The interaction potential between water and carbon was Lennard-Jones potential, and that between water molecules was SPC/E. …

Fluids engineering conference ... 2010, 111-112, 2010-10-29

CiNii Fulltext PDF - Subscription
12

MNM-5A-5 Molecular Dynamics Study of Spontaneous Behavior of Ultra Thin Liquid Film on Solid Substrate [in Japanese]

KONO Susumu , UENO Ichiro

… The liquid film is Ar with 12-6 Lennard-Jones potential and the solid molecules are Pt with harmonic potential. …

マイクロ・ナノ工学シンポジウム 2010(2), 203-204, 2010-10-12

CiNii Fulltext PDF - Subscription
13

T0501-2-4 A Molecular Dynamics Study on the Effects of Nanostructures on a Thermal Resistance at a Liquid-Solid Interface [in Japanese]

Shibahara Masahiko , Takeuchi Kiyoshi

… The surface structural clearances and the potential parameter between liquid molecules and solid atoms were changed as the calculation parameters in order to discuss general nanostructural effects on the interfacial thermal resistance. …

年次大会講演論文集 : JSME annual meeting 2010(8), 87-88, 2010-09-04

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14

T0501-1-4 Transport phenomena of water droplet in a nano slit pore [in Japanese]

HAMADA Yoshinobu , TOKUMASU Takashi

… The interaction potential between water and carbon was Lennard-Jones potential, and that between water molecules was SPC/E. …

年次大会講演論文集 : JSME annual meeting 2010(8), 75-76, 2010-09-04

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15

Molecular Dynamics Approach to Relaxation and Aggregation of Polymer Chains(Frontiers in Nonequilibrium Physics-Fundamental Theory, Glassy & Granular Materials, and Computational Physics-)

HU Chin-Kun , MA Wen-Jong

… We have used molecular dynamics to simulate various systems of polymer chains and Lennard-Jones molecules; … the value of q is related to the conformation constraining potential, the interactions with background fluid, the destruction of chain homogeneity or the value of k_<spring>; …

Progress of theoretical physics. Supplement (184), 369-384, 2010-07-27

CiNii Fulltext PDF - Open Access
16

Analysis of {10-12} Twin Structure by Molecular Dynamics Method

Kounosuke Nakamura , Hiromoto Kitahara , Shinji Ando , ナカムラコウノスケ , キタハラヒロモト , アンドウシンジ , 中村幸之助 , 北原弘基 , 安藤新二

… The Lennard-Jones type interatomic potential was employed in this simulation. …

Materials Science Forum (Volumes 654 - 656) PRICM7, 1586-1589, 2010-06-00

IR CrossRef
17

A self-consistent Ornstein-Zernike approximation for a fluid with a screened power series interaction [in Japanese]

安富允

… We present a thermodynamically self-consistent Ornstein-Zernike approximation (SCOZA) for a fluid of spherical particles with a pair potential given by a hard core repulsion and screened power series (SPS) tails. … In this paper, we present some preliminary numerical results for parameters in c(r) which are chosen to fit the Lennard-Jones potential. …

Bulletin of the Faculty of Science, University of the Ryukyus (89), 1-4, 2010-03-00

IR
18

Generalized Statistical Mechanics and Scaling Behavior for Non-equilibrium Polymer Chains: I. Monomers Connected by Rigid Bonds

Ma Wen-Jong , Hu Chin-Kun

… Using molecular dynamics simulation, we find that the velocity distributions of monomers in the system of non-equilibrium polymer chains and Lennard-Jones molecules in a wide range of simulation time can be well described by Tsallis $q$-statistics and a single scaling function; … the value of $q$ is related to the conformation constraining potential, the interactions with background fluid, or the destruction of chain homogeneity. …

J Phys Soc Jpn 79(2), 024005-024005-6, 2010-02-15

The Physical Society of Japan
19

Application of the Generalized Ewald Method to a Molecular System

Fuchizaki Kazuhiro

… In simulations using the interaction site model, a tail of potential other than the Coulomb potential is usually ignored. … However, such a cutoff of potential may not be justifiable under some thermodynamic conditions, or in circumstances where precise structural and/or thermodynamic properties have to be investigated. …

J Phys Soc Jpn 79(2), 024004-024004-16, 2010-02-15

The Physical Society of Japan
20

On the evaporation rate of ultra-thin liquid film at the nanostructured surface : A molecular dynamics study

Nagayama Gyoko , Kawagoe Masako , Tokunaga Atsushi , Tsuruta Takaharu

… Simple Lennard-Jones (LJ) fluids are simulated as the ultra-thin liquid film in the non-equilibrium simulation system. … The potential function between solid and liquid molecules is represented by a modified LJ function to conduct the solid–liquid interfaces of different surface wettability. …

Int. J. Therm. Sci. 49(1), 59-66, 2010-01-00

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Search Results:　 1-20 of 248

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Search Results: 1-20 of 248

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Search Results:　 1-20 of 248